2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide

C26H23FN4O3S — CID 41111028

IUPAC2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C26H23FN4O3S/c1-17(28-25(33)21-13-6-7-14-22(21)27)24-29-30-26(31(24)19-10-4-3-5-11-19)35-16-23(32)18-9-8-12-20(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,28,33)/t17-/m0/s1
InChIKeyWMABPDYPSWFDAO-KRWDZBQOSA-N
MW490.56 g/mol
LogP4.88
Rot. Bonds9

About 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41111028) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID41111028
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C26H23FN4O3S/c1-17(28-25(33)21-13-6-7-14-22(21)27)24-29-30-26(31(24)19-10-4-3-5-11-19)35-16-23(32)18-9-8-12-20(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,28,33)/t17-/m0/s1
InChIKeyWMABPDYPSWFDAO-KRWDZBQOSA-N
XLogP4.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41066288
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 43867771
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2220049
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24518857
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41111028) is 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1cccc(C(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)c1.
What is the InChIKey of 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is WMABPDYPSWFDAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-17(28-25(33)21-13-6-7-14-22(21)27)24-29-30-26(31(24)19-10-4-3-5-11-19)35-16-23(32)18-9-8-12-20(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,28,33)/t17-/m0/s1.
What are the key properties of 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41111028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).